3-[2-(2-hydroxyethyl)hydrazin-1-yl]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57759
• Molecular Formular: C9H11N3O3S
• Molecular Mass: 241.26694
• Monoisotopic Mass: 241.05211223
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NNCCO
• Canonical SMILES: OCCNNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H11N3O3S/c13-6-5-10-11-9-7-3-1-2-4-8(7)16(14,15)12-9/h1-4,10,13H,5-6H2,(H,11,12)
• InChIKey: SISHRMGNVOTFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-hydroxyethyl)hydrazin-1-yl]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[2-(2-hydroxyethyl)hydrazin-1-yl]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 2-[2-(1,1-Dioxido-1,2-benzisothiazol-3-yl)-hydrazino]ethanol

Database IDs

• MDL Number: MFCD01465241
• PubChem SID: 162062522
• PubChem CID: 5187944

CALCULATED PROPERTIES

• Acid pKa: 15.553823
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6336401
• LogD (pH = 7.4): -0.6315566
• Log P: -0.6315299
• Molar Refractivity: 79.9702 cm^3
• Polarizability: 23.22755 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false